1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

C25H30N2O3 — CID 3663776

IUPAC1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2cccc3ccccc23)N2CCCNCC2)cc1OC
InChIInChI=1S/C25H30N2O3/c1-28-22-17-24(30-3)23(29-2)16-21(22)25(27-14-7-12-26-13-15-27)20-11-6-9-18-8-4-5-10-19(18)20/h4-6,8-11,16-17,25-26H,7,12-15H2,1-3H3
InChIKeyHJDCLPRGBRODCQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.25
Rot. Bonds6

About 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3663776) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3663776
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2cccc3ccccc23)N2CCCNCC2)cc1OC
InChIInChI=1S/C25H30N2O3/c1-28-22-17-24(30-3)23(29-2)16-21(22)25(27-14-7-12-26-13-15-27)20-11-6-9-18-8-4-5-10-19(18)20/h4-6,8-11,16-17,25-26H,7,12-15H2,1-3H3
InChIKeyHJDCLPRGBRODCQ-UHFFFAOYSA-N
XLogP4.25
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4669160
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429

Frequently Asked Questions

What is the IUPAC name of 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3663776) is 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(OC)c(C(c2cccc3ccccc23)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is HJDCLPRGBRODCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-28-22-17-24(30-3)23(29-2)16-21(22)25(27-14-7-12-26-13-15-27)20-11-6-9-18-8-4-5-10-19(18)20/h4-6,8-11,16-17,25-26H,7,12-15H2,1-3H3.
What are the key properties of 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 406.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3663776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).